CID 54711786

Chembl218047

Structural Information

Molecular Formula
C16H14N2O5S
SMILES
COC1=CC=C(C=C1)CN2C3=C(C(=C(C2=O)C(=O)OC)O)N=CS3
InChI
InChI=1S/C16H14N2O5S/c1-22-10-5-3-9(4-6-10)7-18-14(20)11(16(21)23-2)13(19)12-15(18)24-8-17-12/h3-6,8,19H,7H2,1-2H3
InChIKey
MWVNIZZJLUUMEE-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-4-[(4-methoxyphenyl)methyl]-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.06235 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06963 176.4
[M+Na]+ 369.05157 188.1
[M-H]- 345.05507 182.0
[M+NH4]+ 364.09617 190.2
[M+K]+ 385.02551 183.7
[M+H-H2O]+ 329.05961 168.9
[M+HCOO]- 391.06055 193.2
[M+CH3COO]- 405.07620 207.0
[M+Na-2H]- 367.03702 177.5
[M]+ 346.06180 185.7
[M]- 346.06290 185.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.